Overview: I₆Cu₆

Structure info
Layer group	pman
Layer group number	42
Structure origin	Wang23

Stability
Energy above convex hull [eV/atom]	0.068
Heat of formation [eV/atom]	-0.098
Dynamically stable	No

Basic properties
Magnetic	No
Out-of-plane dipole [e Å/unit cell]	0.000
Band gap (PBE) [eV]	1.253

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.823	-0.000	0.000	Yes
2	-0.000	6.857	0.000	Yes
3	-0.000	0.000	20.096	No

Lengths [Å]	6.823	6.857	20.096
Angles [°]	90.000	90.000	90.000

Crystal structure

Symmetries
2D Bravais type	Rectangular (op)
Layer group number	42
Layer group	pman
Space group number (bulk in AA-stacking)	53
Space group (bulk in AA-stacking)	Pmna
Point group	mmm
Inversion symmetry	Yes

Structure data
Formula	I6Cu6
Stoichiometry	AB
Number of atoms	12
Unit cell area [Å2]	46.787
Thickness [Å]	5.116

Stability

Convex hull

Cu6I6 (6CuI-3)
Heat of formation [eV/atom]	-0.10
Energy above convex hull [eV/atom]	0.07

Monolayers from C2DB
I2Cu2 (2CuI-1)	-0.17 eV/atom
I2Cu2 (2CuI-2)	-0.16 eV/atom
I3Cu3 (3CuI-1)	-0.15 eV/atom
I5Cu5 (5CuI-1)	-0.14 eV/atom
I6Cu6 (6CuI-1)	-0.14 eV/atom
I4Cu4 (4CuI-1)	-0.13 eV/atom
I2Cu (1CuI2-1)	-0.13 eV/atom
I3Cu2 (1Cu2I3-1)	-0.12 eV/atom
I6Cu4 (2Cu2I3-1)	-0.12 eV/atom
I6Cu3 (3CuI2-1)	-0.11 eV/atom
I11Cu9 (1Cu9I11-1)	-0.10 eV/atom
I6Cu6 (6CuI-2)	-0.10 eV/atom
I3Cu3 (3CuI-2)	-0.10 eV/atom
I6Cu6, (6CuI-3)	-0.10 eV/atom
I3Cu3 (3CuI-3)	-0.10 eV/atom
I3Cu3 (3CuI-4)	-0.09 eV/atom
I4Cu2 (2CuI2-1)	-0.09 eV/atom
I5Cu3 (1Cu3I5-1)	-0.09 eV/atom
I4Cu4 (4CuI-2)	-0.09 eV/atom
ICu (1CuI-1)	-0.08 eV/atom
I8Cu4 (4CuI2-1)	-0.08 eV/atom
I8Cu4 (4CuI2-2)	-0.08 eV/atom
I4Cu3 (1Cu3I4-1)	-0.07 eV/atom
I4Cu2 (2CuI2-2)	-0.06 eV/atom
I6Cu4 (2Cu2I3-2)	-0.05 eV/atom
I2Cu (1CuI2-2)	-0.05 eV/atom
I5Cu2 (1Cu2I5-1)	-0.03 eV/atom
I6Cu2 (2CuI3-1)	0.05 eV/atom
I2Cu (1CuI2-3)	0.09 eV/atom
I6Cu2 (2CuI3-2)	0.10 eV/atom

Bulk crystals from OQMD123
ICu	-0.16 eV/atom
Cu	0.00 eV/atom
I4	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-0.30

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	9.73	5.12	-0.01
yy	4.68	12.80	-0.02
xy	0.00	0.00	10.14

Stiffness tensor eigenvalues
Eigenvalue 0	6.13 N/m
Eigenvalue 1	10.14 N/m
Eigenvalue 2	16.40 N/m

Band structure and DOS (PBE)

Properties [eV]
Band gap	1.253
Direct band gap	1.253
VBM wrt. vacuum	-4.927
CBM wrt. vacuum	-3.674
Vacuum level shift	0.000

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	I	-0.28
1	I	-0.28
2	I	-0.28
3	I	-0.28
4	I	-0.34
5	I	-0.34
6	Cu	0.31
7	Cu	0.31
8	Cu	0.31
9	Cu	0.31
10	Cu	0.28
11	Cu	0.28

Miscellaneous

Miscellaneous details
Unique ID	6CuI-3
Number of atoms	12
Number of species	2
Formula	I6Cu6
Reduced formula	ICu
Stoichiometry	AB
Unit cell area [Å2]	46.787
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/CuI/Cu6I6-2f5cb204696a
Old uid	Cu6I6-231822de8dae
Space group (bulk in AA-stacking)	Pmna
Space group number (bulk in AA-stacking)	53
Point group	mmm
Inversion symmetry	Yes
Layer group number	42
Layer group	pman
2D Bravais type	Rectangular (op)
Thickness [Å]	5.116
Structure origin	Wang23
Band gap [eV]	1.253

Miscellaneous details
Direct band gap [eV]	1.253
gap_dir_nosoc	1.324
Vacuum level [eV]	3.158
Fermi level wrt. vacuum [eV]	-4.301
VBM wrt. vacuum [eV]	-4.927
CBM wrt. vacuum [eV]	-3.674
Vacuum level shift [eV]	0.000
Out-of-plane dipole [e Å/unit cell]	0.000
minhessianeig	-0.305
Dynamically stable	No
Energy [eV]	-32.109
Magnetic	No
Total magnetic moment [μB]	0.000
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.068
Heat of formation [eV/atom]	-0.098